13-[2-(tert-butylamino)ethyl]-4-chloro-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

C26H29ClN4O3 — CID 68939774

IUPAC13-[2-(tert-butylamino)ethyl]-4-chloro-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCC(C)(C)NCCN1C(=O)N2C(c3cccc(O)c3)c3[nH]c4ccc(Cl)cc4c3CC2(C)C1=O
InChIInChI=1S/C26H29ClN4O3/c1-25(2,3)28-10-11-30-23(33)26(4)14-19-18-13-16(27)8-9-20(18)29-21(19)22(31(26)24(30)34)15-6-5-7-17(32)12-15/h5-9,12-13,22,28-29,32H,10-11,14H2,1-4H3
InChIKeyWCAUCMYEPDFSIR-UHFFFAOYSA-N
MW481.00 g/mol
LogP4.58
Rot. Bonds4

About 13-[2-(tert-butylamino)ethyl]-4-chloro-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

13-[2-(tert-butylamino)ethyl]-4-chloro-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (PubChem CID 68939774) has the molecular formula C26H29ClN4O3 and a molecular weight of 481.00 g/mol. Its IUPAC name is 13-[2-(tert-butylamino)ethyl]-4-chloro-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione.

Molecular Properties

Compound Name13-[2-(tert-butylamino)ethyl]-4-chloro-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
PubChem CID68939774
Molecular FormulaC26H29ClN4O3
Molecular Weight481.00 g/mol
Exact Mass480.19
IUPAC Name13-[2-(tert-butylamino)ethyl]-4-chloro-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCC(C)(C)NCCN1C(=O)N2C(c3cccc(O)c3)c3[nH]c4ccc(Cl)cc4c3CC2(C)C1=O
InChIInChI=1S/C26H29ClN4O3/c1-25(2,3)28-10-11-30-23(33)26(4)14-19-18-13-16(27)8-9-20(18)29-21(19)22(31(26)24(30)34)15-6-5-7-17(32)12-15/h5-9,12-13,22,28-29,32H,10-11,14H2,1-4H3
InChIKeyWCAUCMYEPDFSIR-UHFFFAOYSA-N
XLogP4.58
TPSA88.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 13-[2-(tert-butylamino)ethyl]-4-chloro-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[2-(tert-butylamino)ethyl]-4-chloro-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The IUPAC name of 13-[2-(tert-butylamino)ethyl]-4-chloro-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (CID 68939774) is 13-[2-(tert-butylamino)ethyl]-4-chloro-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione.
What is the SMILES notation for 13-[2-(tert-butylamino)ethyl]-4-chloro-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The canonical SMILES for 13-[2-(tert-butylamino)ethyl]-4-chloro-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is CC(C)(C)NCCN1C(=O)N2C(c3cccc(O)c3)c3[nH]c4ccc(Cl)cc4c3CC2(C)C1=O.
What is the InChIKey of 13-[2-(tert-butylamino)ethyl]-4-chloro-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The InChIKey is WCAUCMYEPDFSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O3/c1-25(2,3)28-10-11-30-23(33)26(4)14-19-18-13-16(27)8-9-20(18)29-21(19)22(31(26)24(30)34)15-6-5-7-17(32)12-15/h5-9,12-13,22,28-29,32H,10-11,14H2,1-4H3.
What are the key properties of 13-[2-(tert-butylamino)ethyl]-4-chloro-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
13-[2-(tert-butylamino)ethyl]-4-chloro-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione has a molecular weight of 481.00 g/mol, XLogP of 4.58, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[2-(tert-butylamino)ethyl]-4-chloro-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is sourced from PubChem (CID 68939774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).